Crystallography Open Database

Information card for entry 1559201

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Structure parameters

Formula	C18 H14 O5
Calculated formula	C18 H14 O5
SMILES	O=C1c2c(O)cc(c(c2C(=O)c2c1c(O)ccc2)C(=O)C)CC
Title of publication	<i>S</i>-Bridged Thioether and Structure-Diversified Angucyclinone Derivatives from the South China Sea-Derived <i>Micromonospora echinospora</i> SCSIO 04089.
Authors of publication	Fang, Zhuangjie; Jiang, Xiaodong; Zhang, Qingbo; Zhang, Liping; Zhang, Wenjun; Yang, Chunfang; Zhang, Haibo; Zhu, Yiguang; Zhang, Changsheng
Journal of publication	Journal of natural products
Year of publication	2020
a	5.0126 ± 0.0002 Å
b	9.6467 ± 0.0004 Å
c	14.7488 ± 0.0003 Å
α	80.099 ± 0.003°
β	84.102 ± 0.002°
γ	82.308 ± 0.003°
Cell volume	693.91 ± 0.04 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.1711
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559201.cif
256772	2020-09-26	cif/ Adding structures of 1559201 via cif-deposit CGI script.	1559201.cif